2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol

C19H13F6N5O — CID 91463076

IUPAC2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol
SMILESNc1nc(N)c2c(cc(-c3ccccc3C(F)(F)F)c3c2ccn3C(F)(F)C(O)F)n1
InChIInChI=1S/C19H13F6N5O/c20-16(31)19(24,25)30-6-5-9-13-12(28-17(27)29-15(13)26)7-10(14(9)30)8-3-1-2-4-11(8)18(21,22)23/h1-7,16,31H,(H4,26,27,28,29)
InChIKeyRRFGCLPLAYWVSP-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.27
Rot. Bonds3

About 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol

2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol (PubChem CID 91463076) has the molecular formula C19H13F6N5O and a molecular weight of 441.34 g/mol. Its IUPAC name is 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol.

Molecular Properties

Compound Name2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol
PubChem CID91463076
Molecular FormulaC19H13F6N5O
Molecular Weight441.34 g/mol
Exact Mass441.10
IUPAC Name2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol
SMILESNc1nc(N)c2c(cc(-c3ccccc3C(F)(F)F)c3c2ccn3C(F)(F)C(O)F)n1
InChIInChI=1S/C19H13F6N5O/c20-16(31)19(24,25)30-6-5-9-13-12(28-17(27)29-15(13)26)7-10(14(9)30)8-3-1-2-4-11(8)18(21,22)23/h1-7,16,31H,(H4,26,27,28,29)
InChIKeyRRFGCLPLAYWVSP-UHFFFAOYSA-N
XLogP4.27
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethanol
CID 11200041
1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11156779
7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 69147248
1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 21106367
[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 87724263
6-(3,5-dichlorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 69146783
6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 69146184
6-(4-bromophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11383037
6-(2,4-difluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11232589
6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 69145564
7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline
CID 154455736
6-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 23311136

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol?
The IUPAC name of 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol (CID 91463076) is 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol.
What is the SMILES notation for 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol?
The canonical SMILES for 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol is Nc1nc(N)c2c(cc(-c3ccccc3C(F)(F)F)c3c2ccn3C(F)(F)C(O)F)n1.
What is the InChIKey of 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol?
The InChIKey is RRFGCLPLAYWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O/c20-16(31)19(24,25)30-6-5-9-13-12(28-17(27)29-15(13)26)7-10(14(9)30)8-3-1-2-4-11(8)18(21,22)23/h1-7,16,31H,(H4,26,27,28,29).
What are the key properties of 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol?
2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol has a molecular weight of 441.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol is sourced from PubChem (CID 91463076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).